Molecular docking and dynamics (MD) simulation of 6-gingerol and 6-shogaol against human estrogen receptor alpha (ERɑ)

• Main Authors: Sharif, Faez, Mohd Yunus, Afdzal, Saedudin, RD Rohmat, Abdul Hamid, Azzmer Azzar, Kasim, Shahreen
• Format: Article
• Language: English; English; English
• Published: Penerbit UTHM 2018
• Subjects: Q Science (General)
• Online Access: http://irep.iium.edu.my/68126/1/68126_Molecular%20docking%20and%20dynamics%20%28MD%29.pdf; http://irep.iium.edu.my/68126/2/68126_Molecular%20docking%20and%20dynamics%20%28MD%29_SCOPUS.pdf; http://irep.iium.edu.my/68126/3/68126_Molecular%20docking%20and%20dynamics%20%28MD%29_WOS.pdf; http://irep.iium.edu.my/68126/; http://penerbit.uthm.edu.my/ojs/index.php/ijie/article/view/2771/1770

Simulation and computational analysis of 6-gingerol and 6-shogaol is done to evaluate their binding affinity against ERα. Active site prediction was done using Computed Atlas of Surface Topography of Proteins (CASTp) to determine the binding pocket of ERα. Molecular docking and molecular dynamics (M...